Chemical Components in the PDB

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C9W : Summary

Code

C9W

One-letter code

X

Molecule name

4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-fluoro-4-hydroxy-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-fluoro-4-hydroxy-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide
OpenEye OEToolkits 2.0.7 4-(3-cyano-3-methyl-azetidin-1-yl)carbonyl-~{N}-[(3~{R},4~{S})-7-fluoranyl-6-methyl-4-oxidanyl-3,4-dihydro-2~{H}-chromen-3-yl]-5-methyl-1~{H}-pyrrole-2-sulfonamide

Formula

C21 H23 F N4 O5 S

Formal charge

0

Molecular weight

462.495 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC1(C)CN(C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1COc2cc(F)c(C)cc2C1O
SMILES CACTVS 3.385 Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[CH]3COc4cc(F)c(C)cc4[CH]3O
SMILES OpenEye OEToolkits 2.0.7 Cc1cc2c(cc1F)OCC(C2O)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N
Canonical SMILES CACTVS 3.385 Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[C@@H]3COc4cc(F)c(C)cc4[C@@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc2c(cc1F)OC[C@H]([C@H]2O)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N

IUPAC InChI

InChI=1S/C21H23FN4O5S/c1-11-4-14-17(6-15(11)22)31-7-16(19(14)27)25-32(29,30)18-5-13(12(2)24-18)20(28)26-9-21(3,8-23)10-26/h4-6,16,19,24-25,27H,7,9-10H2,1-3H3/t16-,19+/m1/s1

IUPAC InChI key

DVBFWVCOVWFHLA-APWZRJJASA-N
C9W

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-19

Last modified at

2022-04-01

Status

Released

Obsoleted

Not Assigned